6-(phenylsulfanyl)pyridin-3-amine

• ChemBase ID: 51286
• Molecular Formular: C11H10N2S
• Molecular Mass: 202.2755
• Monoisotopic Mass: 202.05646933
• SMILES: n1c(Sc2ccccc2)ccc(c1)N
• Canonical SMILES: Nc1ccc(nc1)Sc1ccccc1
• InChI: InChI=1S/C11H10N2S/c12-9-6-7-11(13-8-9)14-10-4-2-1-3-5-10/h1-8H,12H2
• InChIKey: UDPFENQZHIOLIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(phenylsulfanyl)pyridin-3-amine
• IUPAC Traditional name: 6-(phenylsulfanyl)pyridin-3-amine
• Synonyms: 6-(Phenylsulfanyl)-3-pyridinamine

Database IDs

• CAS Number: 103983-07-9
• MDL Number: MFCD03230019
• PubChem SID: 162056049
• PubChem CID: 699576

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7080653
• LogD (pH = 7.4): 2.709832
• Log P: 2.7098544
• Molar Refractivity: 61.5991 cm^3
• Polarizability: 23.22429 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120 °C; 118-120°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%